(E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine

C18H43NO — CID 142399653

IUPAC(E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine
SMILESC/C=C/CCCC(C)(C)C.CN[C@H](C)C(C)(C)C.CO.[H][H]
InChIInChI=1S/C10H20.C7H17N.CH4O.H2/c1-5-6-7-8-9-10(2,3)4;1-6(8-5)7(2,3)4;1-2;/h5-6H,7-9H2,1-4H3;6,8H,1-5H3;2H,1H3;1H/b6-5+;;;/t;6-;;/m.1../s1
InChIKeyOXEMXOFTTKOQPR-ZURJXWMHSA-N
MW289.55 g/mol
LogP5.27
Rot. Bonds4

About (E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine

(E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine (PubChem CID 142399653) has the molecular formula C18H43NO and a molecular weight of 289.55 g/mol. Its IUPAC name is (E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name(E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine
PubChem CID142399653
Molecular FormulaC18H43NO
Molecular Weight289.55 g/mol
Exact Mass289.33
IUPAC Name(E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine
SMILESC/C=C/CCCC(C)(C)C.CN[C@H](C)C(C)(C)C.CO.[H][H]
InChIInChI=1S/C10H20.C7H17N.CH4O.H2/c1-5-6-7-8-9-10(2,3)4;1-6(8-5)7(2,3)4;1-2;/h5-6H,7-9H2,1-4H3;6,8H,1-5H3;2H,1H3;1H/b6-5+;;;/t;6-;;/m.1../s1
InChIKeyOXEMXOFTTKOQPR-ZURJXWMHSA-N
XLogP5.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[[(E,2S)-8,8-dimethylnon-3-en-2-yl]amino]methanol
CID 142399327

Frequently Asked Questions

What is the IUPAC name of (E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine?
The IUPAC name of (E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine (CID 142399653) is (E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for (E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for (E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine is C/C=C/CCCC(C)(C)C.CN[C@H](C)C(C)(C)C.CO.[H][H].
What is the InChIKey of (E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine?
The InChIKey is OXEMXOFTTKOQPR-ZURJXWMHSA-N. The full InChI is InChI=1S/C10H20.C7H17N.CH4O.H2/c1-5-6-7-8-9-10(2,3)4;1-6(8-5)7(2,3)4;1-2;/h5-6H,7-9H2,1-4H3;6,8H,1-5H3;2H,1H3;1H/b6-5+;;;/t;6-;;/m.1../s1.
What are the key properties of (E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine?
(E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine has a molecular weight of 289.55 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,7-dimethyloct-2-ene;methanol;molecular hydrogen;(2R)-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 142399653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).